CID 86583394

Epoxy-4s-h4hpp

Structural Information

Molecular Formula
C9H12O5
SMILES
C1C[C@H]([C@H]2[C@@H]([C@@H]1CC(=O)C(=O)O)O2)O
InChI
InChI=1S/C9H12O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h4-5,7-8,10H,1-3H2,(H,12,13)/t4-,5+,7+,8-/m0/s1
InChIKey
GDGJNVNXUIMBFT-LAHCRNKXSA-N
Compound name
3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

200.06847 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07575 139.7
[M+Na]+ 223.05769 148.0
[M-H]- 199.06119 143.0
[M+NH4]+ 218.10229 152.5
[M+K]+ 239.03163 146.2
[M+H-H2O]+ 183.06573 134.5
[M+HCOO]- 245.06667 155.2
[M+CH3COO]- 259.08232 183.7
[M+Na-2H]- 221.04314 143.7
[M]+ 200.06792 141.9
[M]- 200.06902 141.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.